7-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 374201
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c1(n2c(nc1)CN(C(=O)c1nc3c(s1)CCCC3)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H17N5O2S/c16-13(21)10-7-17-12-8-19(5-6-20(10)12)15(22)14-18-9-3-1-2-4-11(9)23-14/h7H,1-6,8H2,(H2,16,21)
• InChIKey: GXIOCPWJKFUNNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbonyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23962764
• LogD (pH = 7.4): 0.26777446
• Log P: 0.2681476
• 摩尔折射率: 85.3899 cm^3
• 极化性: 31.60822 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.08
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 2